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I think a great feature would be to make substitutions to functional groups from a mol object. This might require some networkx stuff which I am exploring myself. This will really help generate so many molecules for computational studies in an automated fashion. I am open to having a discussion on this.
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Hi,
I think a great feature would be to make substitutions to functional groups from a mol object. This might require some networkx stuff which I am exploring myself. This will really help generate so many molecules for computational studies in an automated fashion. I am open to having a discussion on this.
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